换一批
换一批Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13.
作者：
关键词
CNPq, National Council for Scientific and Technological DevelopmentCoA, coenzyme AFAS, fatty acid synthaseGAFF, general amber force fieldGB, generalized bornHB, hydrogen bondsINH, isoniazidKatG, catalase-peroxidaseMD, molecular dynamicsMDR, multi-drug resistantMM/GBSA, molecular mechanics/generalized-born surface areaNAD, nicotinamide adenine dinucleotideNS, nanosecondsPCA, acyl carrier proteinPks13Pks13, polyketide synthase 13RESP, restrained electrostatic potentialRMSD, root mean square deviationRMSF, root mean square fluctuationsTB, tuberculosisTE, C-terminal thioesteraseXDR, extensively drug resistantbenzofuranfree energyinhibitorsmolecular dynamicsΔ internal energyΔ, Van Der Waals contributionsΔ, electrostatic contributionΔ, electrostatic contributionsΔ, energy of desolvationΔ, energy of the molecular mechanicsΔ, non-polar contributionsΔ, polar contributionsΔ, polar solvation contribution
主题词
氨基酸类(Amino Acids);抗结核药(Antitubercular Agents);细菌蛋白质类(Bacterial Proteins);苯呋喃类(Benzofurans);结合部位(Binding Sites);药物发现(Drug Discovery);氢键合(Hydrogen Bonding);分子动力学模拟(Molecular Dynamics Simulation);分子结构(Molecular Structure);聚酮合成酶类(Polyketide Synthases);蛋白质结合(Protein Binding);蛋白质构象(Protein Conformation);构效关系(Structure-Activity Relationship)
DOI
10.1080/07391102.2018.1462734
PMID
29633908
发布时间
2020-05-11
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